| Title: | Hydroamination_S_second_TS161 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490673 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_second_TS161 | |||
| C | 0.094918 | -4.639821 | 0.400295 |
| C | -1.100762 | -5.457668 | 0.779256 |
| C | -1.814432 | -6.016110 | -0.446627 |
| C | -0.762861 | -6.744831 | -1.274937 |
| H | -1.742404 | -4.749429 | 1.342403 |
| H | -2.615747 | -6.711041 | -0.149963 |
| H | -0.454505 | -7.672906 | -0.766996 |
| C | 1.319087 | -4.717559 | 1.208053 |
| C | 2.203604 | -3.626281 | 1.246982 |
| C | 1.633324 | -5.858672 | 1.974451 |
| C | 3.346271 | -3.656258 | 2.038315 |
| H | 2.018292 | -2.734394 | 0.653674 |
| C | 2.775184 | -5.889201 | 2.763158 |
| H | 1.002265 | -6.747147 | 1.938587 |
| C | 3.629015 | -4.781893 | 2.805757 |
| H | 4.012380 | -2.791559 | 2.027100 |
| H | 3.003919 | -6.784237 | 3.347544 |
| H | 4.523557 | -4.807518 | 3.434594 |
| C | -0.187430 | -3.394577 | -0.359261 |
| H | 0.664090 | -3.008686 | -0.940888 |
| H | -1.071875 | -3.483991 | -1.007759 |
| H | -4.299193 | 2.946354 | -5.409332 |
| C | -3.628707 | 3.035112 | -4.556275 |
| C | -2.605122 | 4.141877 | -4.824063 |
| H | -4.229933 | 3.261924 | -3.679627 |
| H | -3.136355 | 2.076079 | -4.412797 |
| C | -1.602061 | 4.291192 | -3.692221 |
| C | -1.862671 | 3.796047 | -6.122806 |
| C | -3.356199 | 5.470885 | -4.985955 |
| C | -2.101740 | -0.875123 | -3.215721 |
| C | -0.516048 | 5.151372 | -3.841691 |
| C | -1.717728 | 3.610341 | -2.487120 |
| H | -1.210241 | 4.604223 | -6.439370 |
| H | -2.576394 | 3.606153 | -6.921998 |
| H | -1.254869 | 2.905800 | -5.979613 |
| H | -4.083123 | 5.397092 | -5.792290 |
| H | -2.669960 | 6.281902 | -5.215470 |
| H | -3.881462 | 5.716586 | -4.064965 |
| C | -3.102768 | -1.567211 | -2.538108 |
| C | -1.230488 | -1.537474 | -4.053126 |
| H | -2.019468 | 0.194214 | -3.112875 |
| C | 0.432903 | 5.292965 | -2.849997 |
| H | -0.392504 | 5.716033 | -4.753109 |
| C | -0.775507 | 3.750621 | -1.484810 |
| H | -2.544331 | 2.944685 | -2.304513 |
| C | -4.125625 | -0.827613 | -1.785420 |
| C | -3.168173 | -2.947155 | -2.702317 |
| C | -1.301220 | -2.914696 | -4.241473 |
| H | -0.493513 | -0.956385 | -4.579105 |
| C | 0.325425 | 4.578096 | -1.659980 |
| H | 1.281611 | 5.944024 | -3.007445 |
| H | -0.898042 | 3.203957 | -0.563926 |
| C | -3.782959 | 0.313173 | -1.019504 |
| C | -5.456978 | -1.146883 | -1.917133 |
| C | -2.276899 | -3.607215 | -3.532479 |
| H | -3.926876 | -3.514204 | -2.182323 |
| C | -0.389018 | -3.571798 | -5.263587 |
| C | 1.376253 | 4.698562 | -0.635346 |
| O | -2.431346 | 0.621215 | -0.837468 |
| C | -4.745735 | 1.158244 | -0.505222 |
| H | -5.745666 | -1.990682 | -2.526655 |
| C | -6.468043 | -0.387516 | -1.297871 |
| H | -2.377676 | -4.677188 | -3.639287 |
| C | 1.021044 | -2.962597 | -5.187081 |
| C | -0.291025 | -5.090915 | -5.087106 |
| C | -0.987169 | -3.294687 | -6.653156 |
| C | 2.006767 | 3.541635 | -0.117905 |
| C | 1.812196 | 5.927239 | -0.207260 |
| P | -1.847899 | 0.475546 | 0.669846 |
| C | -6.114261 | 0.785053 | -0.580385 |
| C | -4.313501 | 2.448163 | 0.078339 |
| C | -7.829768 | -0.745988 | -1.392392 |
| H | 1.733297 | -3.606716 | -5.699617 |
| H | 1.336807 | -2.819496 | -4.154947 |
| H | 1.050235 | -1.995280 | -5.681280 |
| H | 0.394162 | -5.503568 | -5.825012 |
| H | -1.255118 | -5.569531 | -5.241340 |
| H | 0.080900 | -5.359745 | -4.100431 |
| H | -1.088785 | -2.225338 | -6.819807 |
| H | -1.973132 | -3.746553 | -6.740534 |
| H | -0.346476 | -3.708487 | -7.428939 |
| O | 1.583172 | 2.302535 | -0.604328 |
| C | 3.084626 | 3.613599 | 0.734812 |
| H | 1.346132 | 6.821619 | -0.595059 |
| C | 2.827965 | 6.052832 | 0.759950 |
| O | -3.001129 | 1.163708 | 1.567382 |
| N | -0.537571 | 1.330408 | 0.676904 |
| N | -1.803989 | -1.051434 | 1.123815 |
| C | -7.129622 | 1.519581 | 0.067141 |
| C | -4.709916 | 3.700311 | -0.470499 |
| C | -3.393707 | 2.422875 | 1.097330 |
| H | -8.092827 | -1.631281 | -1.952585 |
| C | -8.793787 | -0.000836 | -0.772903 |
| P | 0.986232 | 1.160100 | 0.371787 |
| C | 3.802209 | 2.392151 | 1.159036 |
| C | 3.478199 | 4.887257 | 1.243271 |
| C | 3.211791 | 7.314615 | 1.260870 |
| S | -2.439455 | -1.689239 | 2.421684 |
| H | -0.459433 | -2.613462 | 0.383015 |
| C | -8.437725 | 1.130454 | -0.023309 |
| H | -6.855394 | 2.388591 | 0.645745 |
| C | -5.613950 | 3.816071 | -1.546538 |
| C | -4.120553 | 4.881919 | 0.055599 |
| C | -2.780184 | 3.583848 | 1.615711 |
| H | -9.831854 | -0.287305 | -0.842276 |
| O | 1.702111 | 1.472921 | 1.788530 |
| N | 1.370528 | -0.207822 | -0.344157 |
| C | 3.096334 | 1.372587 | 1.754052 |
| C | 5.208484 | 2.254065 | 0.991306 |
| C | 4.461811 | 5.033873 | 2.244076 |
| H | 2.714660 | 8.193660 | 0.876811 |
| C | 4.180373 | 7.423805 | 2.218392 |
| O | -2.043194 | -3.096327 | 2.491324 |
| O | -2.277511 | -0.907033 | 3.632069 |
| H | -9.205391 | 1.692708 | 0.485850 |
| H | -6.051793 | 2.923087 | -1.966355 |
| C | -5.941104 | 5.041572 | -2.059783 |
| C | -4.483535 | 6.128587 | -0.496651 |
| C | -3.164027 | 4.792801 | 1.085972 |
| C | -1.716028 | 3.449286 | 2.617219 |
| S | 2.589288 | -0.763867 | -1.166044 |
| C | 3.720320 | 0.264205 | 2.371990 |
| C | 5.843036 | 1.102234 | 1.525191 |
| C | 5.979254 | 3.173214 | 0.250311 |
| C | 4.801050 | 6.270815 | 2.719755 |
| H | 4.938556 | 4.154268 | 2.646374 |
| H | 4.465906 | 8.392591 | 2.600558 |
| H | -6.635214 | 5.113636 | -2.884131 |
| C | -5.375717 | 6.209375 | -1.528377 |
| H | -4.034404 | 7.021838 | -0.087652 |
| H | -2.713755 | 5.702549 | 1.454958 |
| C | -1.836986 | 2.571258 | 3.689779 |
| C | -0.533122 | 4.171120 | 2.486759 |
| O | 2.111131 | -1.821287 | -2.062712 |
| O | 3.729034 | -1.122454 | -0.321110 |
| C | 5.085903 | 0.162552 | 2.249729 |
| C | 2.942705 | -0.678030 | 3.192984 |
| C | 7.226837 | 0.928029 | 1.316824 |
| C | 7.317585 | 2.968604 | 0.058383 |
| H | 5.495795 | 4.034958 | -0.185936 |
| H | 5.550171 | 6.363866 | 3.491888 |
| H | -5.645812 | 7.168479 | -1.945133 |
| C | -0.797891 | 2.409559 | 4.582916 |
| H | -2.745541 | 2.008934 | 3.836864 |
| C | 0.501126 | 4.002752 | 3.387242 |
| H | -0.409233 | 4.852173 | 1.656102 |
| H | 5.602863 | -0.679883 | 2.684691 |
| C | 3.473567 | -1.137751 | 4.397399 |
| C | 1.665465 | -1.114748 | 2.845895 |
| H | 7.701277 | 0.045172 | 1.718468 |
| C | 7.948577 | 1.839853 | 0.599775 |
| H | 7.891317 | 3.671041 | -0.527010 |
| C | 0.397989 | 3.107835 | 4.447946 |
| H | -0.937897 | 1.709339 | 5.389445 |
| H | 1.400340 | 4.580866 | 3.240498 |
| C | 2.754807 | -1.982037 | 5.224576 |
| H | 4.452459 | -0.802809 | 4.709731 |
| C | 0.950013 | -1.948868 | 3.680844 |
| H | 1.209459 | -0.818274 | 1.915820 |
| H | 9.004862 | 1.691482 | 0.433124 |
| C | 1.508759 | 2.938444 | 5.472464 |
| C | 1.469446 | -2.395532 | 4.892330 |
| H | 3.211401 | -2.295292 | 6.150010 |
| H | -0.043005 | -2.231167 | 3.375306 |
| C | -6.519147 | -1.059672 | 2.431156 |
| C | 1.227307 | 3.907691 | 6.631102 |
| C | 1.543691 | 1.500195 | 6.006287 |
| C | 2.884525 | 3.255519 | 4.877128 |
| C | 0.599340 | -3.244065 | 5.801101 |
| C | -6.964183 | -1.998400 | 1.508417 |
| C | -5.155729 | -0.937510 | 2.710206 |
| H | 1.989635 | 3.807280 | 7.401219 |
| H | 0.255863 | 3.699789 | 7.073857 |
| H | 1.226593 | 4.935829 | 6.274923 |
| H | 2.456823 | 1.336086 | 6.575634 |
| H | 1.516817 | 0.790180 | 5.184139 |
| H | 0.704297 | 1.299255 | 6.666296 |
| H | 2.981381 | 4.308945 | 4.626304 |
| H | 3.050154 | 2.662225 | 3.982122 |
| H | 3.663680 | 3.015539 | 5.598560 |
| C | -0.534612 | -2.349911 | 6.323553 |
| C | 0.004161 | -4.418933 | 5.012306 |
| C | 1.376135 | -3.811152 | 6.993825 |
| C | -6.040948 | -2.785479 | 0.825233 |
| C | -4.220861 | -1.746027 | 2.060373 |
| H | -1.201930 | -2.925352 | 6.962265 |
| H | -1.111157 | -1.933868 | 5.501006 |
| H | -0.123659 | -1.526654 | 6.904880 |
| H | -0.566608 | -5.059195 | 5.682289 |
| H | 0.798538 | -5.010430 | 4.560061 |
| H | -0.661992 | -4.072690 | 4.227695 |
| H | 1.742422 | -3.016578 | 7.639138 |
| H | 2.217501 | -4.414009 | 6.657846 |
| H | 0.720342 | -4.444486 | 7.587741 |
| C | -4.686212 | -2.651638 | 1.104608 |
| C | 4.410685 | 1.122843 | -2.202508 |
| C | 3.131199 | 0.568780 | -2.252060 |
| C | 4.729623 | 2.228963 | -2.992390 |
| C | 2.195742 | 1.122108 | -3.129397 |
| C | 3.779144 | 2.776341 | -3.847154 |
| C | 2.504177 | 2.220733 | -3.919322 |
| H | -1.117236 | -7.009249 | -2.284377 |
| H | -2.290092 | -5.214332 | -1.032693 |
| H | -0.837692 | -6.274983 | 1.464582 |
| N | 0.427877 | -5.877020 | -1.344763 |
| H | 0.322228 | -5.150999 | -2.061510 |
| S | 1.864243 | -6.786922 | -1.716787 |
| O | 1.643490 | -7.383691 | -3.020368 |
| O | 2.112372 | -7.607743 | -0.549357 |
| C | 3.076823 | -5.509486 | -1.863866 |
| C | 3.145864 | -4.800604 | -3.063438 |
| C | 3.929099 | -5.250789 | -0.793572 |
| C | 4.044023 | -3.746879 | -3.165883 |
| H | 2.498801 | -5.062573 | -3.902422 |
| C | 4.845088 | -4.210438 | -0.910026 |
| H | 3.865242 | -5.845630 | 0.120255 |
| C | 4.866736 | -3.468252 | -2.082278 |
| H | 4.098200 | -3.128713 | -4.061181 |
| H | 5.518191 | -3.948859 | -0.094245 |
| N | 5.794969 | -2.325525 | -2.180516 |
| O | 6.643014 | -2.219743 | -1.328685 |
| O | 5.647995 | -1.580386 | -3.125236 |
| F | 0.965126 | 0.651159 | -3.188909 |
| F | 1.601481 | 2.735130 | -4.738186 |
| F | 4.086544 | 3.817677 | -4.596551 |
| F | 5.361048 | 0.650495 | -1.429200 |
| F | 5.944884 | 2.748475 | -2.949397 |
| F | -8.254758 | -2.148342 | 1.284247 |
| F | -6.456574 | -3.665966 | -0.072127 |
| F | -3.850630 | -3.425829 | 0.426169 |
| F | -4.814664 | -0.041142 | 3.607403 |
| F | -7.395597 | -0.299758 | 3.065319 |
| Charge: |